5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid

C20H15NO9S — CID 21022811

IUPAC5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCc1c(O)cc(C(=O)O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc12
InChIInChI=1S/C20H15NO9S/c1-9-14-3-2-13(7-15(14)16(20(27)28)8-17(9)22)31(29,30)21-12-5-10(18(23)24)4-11(6-12)19(25)26/h2-8,21-22H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFKSCJFRPURTCNJ-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.75
Rot. Bonds6

About 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid

5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid (PubChem CID 21022811) has the molecular formula C20H15NO9S and a molecular weight of 445.41 g/mol. Its IUPAC name is 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
PubChem CID21022811
Molecular FormulaC20H15NO9S
Molecular Weight445.41 g/mol
Exact Mass445.05
IUPAC Name5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
SMILESCc1c(O)cc(C(=O)O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc12
InChIInChI=1S/C20H15NO9S/c1-9-14-3-2-13(7-15(14)16(20(27)28)8-17(9)22)31(29,30)21-12-5-10(18(23)24)4-11(6-12)19(25)26/h2-8,21-22H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyFKSCJFRPURTCNJ-UHFFFAOYSA-N
XLogP2.75
TPSA178.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6,8-dihydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzenesulfonic acid
CID 21022709
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
2-hydroxy-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 2133740
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
5-[(3-carboxyphenyl)sulfamoyl]-2-methylbenzoic acid
CID 45407611
5-[(3-ethylsulfanyl-4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 137383002
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
5-[[4,5,7-tris[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 57015804
3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
CID 154743275
2-hydroxy-5-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
CID 5035463
5-[(4-ethoxycarbonylphenyl)sulfamoyl]-2-hydroxybenzoic acid
CID 25037422

Frequently Asked Questions

What is the IUPAC name of 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid (CID 21022811) is 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid is Cc1c(O)cc(C(=O)O)c2cc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)ccc12.
What is the InChIKey of 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is FKSCJFRPURTCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO9S/c1-9-14-3-2-13(7-15(14)16(20(27)28)8-17(9)22)31(29,30)21-12-5-10(18(23)24)4-11(6-12)19(25)26/h2-8,21-22H,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid?
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 445.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 21022811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).